(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

C31H33Cl2F6N10O3S+ — CID 161195622

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 161195622) has the molecular formula C31H33Cl2F6N10O3S+ and a molecular weight of 810.63 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• PubChem CID: 161195622
• Molecular Formula: C31H33Cl2F6N10O3S+
• Molecular Weight: 810.63 g/mol
• Exact Mass: 809.17
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• SMILES: Cc1cc2nc(N3CC[n+]4c(nnn4C(F)(F)F)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cl.FC(F)(F)c1nnc2n1CCNC2
• InChI: InChI=1S/C25H24ClF3N6O3S.C6H7F3N4.ClH/c1-13-11-16-21(39-23(30-16)33-9-10-34-17(12-33)31-32-35(34)25(27,28)29)19(14-5-7-15(26)8-6-14)18(13)20(22(36)37)38-24(2,3)4;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h5-8,11,20H,9-10,12H2,1-4H3;10H,1-3H2;1H/p+1/t20-;;/m0../s1
• InChIKey: KXJOJAQGVYOUSG-FJSYBICCSA-O
• XLogP: 6.06
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (CID 161195622) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cc1cc2nc(N3CC[n+]4c(nnn4C(F)(F)F)C3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cl.FC(F)(F)c1nnc2n1CCNC2.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The InChIKey is KXJOJAQGVYOUSG-FJSYBICCSA-O. The full InChI is InChI=1S/C25H24ClF3N6O3S.C6H7F3N4.ClH/c1-13-11-16-21(39-23(30-16)33-9-10-34-17(12-33)31-32-35(34)25(27,28)29)19(14-5-7-15(26)8-6-14)18(13)20(22(36)37)38-24(2,3)4;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h5-8,11,20H,9-10,12H2,1-4H3;10H,1-3H2;1H/p+1/t20-;;/m0../s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 810.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-4-ium-7-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 161195622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).